N-(3-methylphenyl)-2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

C32H25N3O3S — CID 21377194

About N-(3-methylphenyl)-2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

N-(3-methylphenyl)-2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 21377194) has the molecular formula C32H25N3O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-methylphenyl)-2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• PubChem CID: 21377194
• Molecular Formula: C32H25N3O3S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.16
• IUPAC Name: N-(3-methylphenyl)-2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• SMILES: Cc1cccc(NC(=O)Cn2cc(/C=C3/SC(=O)N(Cc4cccc5ccccc45)C3=O)c3ccccc32)c1
• InChI: InChI=1S/C32H25N3O3S/c1-21-8-6-12-25(16-21)33-30(36)20-34-18-24(27-14-4-5-15-28(27)34)17-29-31(37)35(32(38)39-29)19-23-11-7-10-22-9-2-3-13-26(22)23/h2-18H,19-20H2,1H3,(H,33,36)/b29-17+
• InChIKey: IFXYERZLGBPJMB-STBIYBPSSA-N
• XLogP: 6.98
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The IUPAC name of N-(3-methylphenyl)-2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (CID 21377194) is N-(3-methylphenyl)-2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

What is the SMILES notation for N-(3-methylphenyl)-2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The canonical SMILES for N-(3-methylphenyl)-2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is Cc1cccc(NC(=O)Cn2cc(/C=C3/SC(=O)N(Cc4cccc5ccccc45)C3=O)c3ccccc32)c1.

What is the InChIKey of N-(3-methylphenyl)-2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The InChIKey is IFXYERZLGBPJMB-STBIYBPSSA-N. The full InChI is InChI=1S/C32H25N3O3S/c1-21-8-6-12-25(16-21)33-30(36)20-34-18-24(27-14-4-5-15-28(27)34)17-29-31(37)35(32(38)39-29)19-23-11-7-10-22-9-2-3-13-26(22)23/h2-18H,19-20H2,1H3,(H,33,36)/b29-17+.

What are the key properties of N-(3-methylphenyl)-2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

N-(3-methylphenyl)-2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 531.64 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 21377194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).